4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid

C24H26N2O7S — CID 126489884

IUPAC4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid
SMILESNC(=O)C1(S(=O)(=O)c2ccc(OC(=O)c3ccc(C(=O)O)cc3)cc2)CCC2(CCNCC2)C1
InChIInChI=1S/C24H26N2O7S/c25-22(30)24(10-9-23(15-24)11-13-26-14-12-23)34(31,32)19-7-5-18(6-8-19)33-21(29)17-3-1-16(2-4-17)20(27)28/h1-8,26H,9-15H2,(H2,25,30)(H,27,28)
InChIKeyZWNGBZWWLGGEQN-UHFFFAOYSA-N
MW486.55 g/mol
LogP2.16
Rot. Bonds6

About 4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid

4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid (PubChem CID 126489884) has the molecular formula C24H26N2O7S and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid
PubChem CID126489884
Molecular FormulaC24H26N2O7S
Molecular Weight486.55 g/mol
Exact Mass486.15
IUPAC Name4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid
SMILESNC(=O)C1(S(=O)(=O)c2ccc(OC(=O)c3ccc(C(=O)O)cc3)cc2)CCC2(CCNCC2)C1
InChIInChI=1S/C24H26N2O7S/c25-22(30)24(10-9-23(15-24)11-13-26-14-12-23)34(31,32)19-7-5-18(6-8-19)33-21(29)17-3-1-16(2-4-17)20(27)28/h1-8,26H,9-15H2,(H2,25,30)(H,27,28)
InChIKeyZWNGBZWWLGGEQN-UHFFFAOYSA-N
XLogP2.16
TPSA152.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid?
The IUPAC name of 4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid (CID 126489884) is 4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid.
What is the SMILES notation for 4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid?
The canonical SMILES for 4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid is NC(=O)C1(S(=O)(=O)c2ccc(OC(=O)c3ccc(C(=O)O)cc3)cc2)CCC2(CCNCC2)C1.
What is the InChIKey of 4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid?
The InChIKey is ZWNGBZWWLGGEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7S/c25-22(30)24(10-9-23(15-24)11-13-26-14-12-23)34(31,32)19-7-5-18(6-8-19)33-21(29)17-3-1-16(2-4-17)20(27)28/h1-8,26H,9-15H2,(H2,25,30)(H,27,28).
What are the key properties of 4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid?
4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid has a molecular weight of 486.55 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid is sourced from PubChem (CID 126489884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).